Surface Species of Titanium(IV) and Titanium(III) in MgCl2-Supported Ziegler−Natta Catalysts. A Periodic Density Functional Theory Study

2009 ◽  
Vol 42 (21) ◽  
pp. 8165-8171 ◽  
Author(s):  
Denis V. Stukalov ◽  
Igor L. Zilberberg ◽  
Vladimir A. Zakharov
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Surface Species ◽  
Functional Theory ◽  
Ziegler Natta Catalysts

Charge inhomogeneity of graphene on SiO2: dispersion-corrected density functional theory study on the effect of reactive surface sites

RSC Advances ◽  
2014 ◽  
Vol 4 (70) ◽  
pp. 37236-37243 ◽  
Author(s):  
Jinhee Lee ◽  
Nodo Lee ◽  
Yves Lansac ◽  
Yun Hee Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Surface Species ◽  
Functional Theory ◽  
Surface Sites ◽  
Reactive Surface

Reactive surface species present on SiO2 in a mixture with inert ones is one likely origin of charge puddles observed in supported graphenes.

Activation of Ziegler-Natta catalysts by organohalide promoters: A combined experimental and density functional theory study

2011 ◽  
Vol 123 (4) ◽  
pp. 2526-2533 ◽  
Author(s):  
Naeimeh Bahri-Laleh ◽  
Hassan Arabi ◽  
Shahram Mehdipor-Ataei ◽  
Mehdi Nekoomanesh-Haghighi ◽  
Gholamhosein Zohuri ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Ziegler Natta Catalysts
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